Dunnianol - ≥98% , CAS No.139726-29-7

CAS: 139726-29-7 Cat. No.: D1025717 Fórmula: C₂₇H₂₆O₃ Peso molecular: 398.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C=CCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C
• IUPAC Name: 2,6-bis(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
• InChIKey: PLBCEMUNKQWXGZ-UHFFFAOYSA-N
• INCHI: 1S/C27H26O3/c1-4-7-18-10-12-25(28)21(14-18)23-16-20(9-6-3)17-24(27(23)30)22-15-19(8-5-2)11-13-26(22)29/h4-6,10-17,28-30H,1-3,7-9H2
• Peso molecular: 398.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Terphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Terphenyls
• Intermediate Tree Nodes: Not available
• Direct Parent: M-terphenyls
• Alternative Parents: Biphenyls and derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-terphenyl - Biphenyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 398.500 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 398.188 Da
• Monoisotopic Mass: 398.188 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 528.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

No vendor-tested protocols are provided for this product in the listing.

• Item-specific (from Product Data)

  • Tested applications, recommended dilutions, or controls: Not specified for this item; refer to CoA/Spec Sheet.

• General protocol scaffolds for small-molecule testing (for researcher adaptation)

  • Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM; vortex and, if needed, sonicate briefly. Filter (0.2 µm PTFE) for sterile applications.
  • Biochemical enzyme assay: Prepare serial dilutions (3-fold or 10-fold) to generate an 8–12 point concentration–response; keep final DMSO constant across wells (e.g., 0.5%). Include no-enzyme and no-compound controls.
  • Cell assay: Verify non-toxic solvent levels (often ≤0.5% DMSO). Pre-screen cytotoxicity to set a safe upper concentration. Include vehicle controls and, if available, a mechanistic positive control.
  • Post-assay integrity check: Analyze representative wells by LC–MS to confirm the compound remained intact during the assay window.

Biological Roles

• Item-specific

  • No biological function, mechanism of action, or target information is provided for Dunnianol in the Product Data.

• General guidance for researchers using library compounds

  • Establish baseline physicochemical traits (solubility in assay buffer, stability over assay time, permeability if relevant) prior to biological testing.
  • In biochemical assays, include orthogonal readouts (e.g., LC–MS quantitation of substrate/product) to detect assay interference.
  • For cell assays, confirm cytotoxicity windows (e.g., CellTiter-Glo, resazurin) to bracket non-toxic concentration ranges.
  • Investigate non-specific aggregation using detergent controls (e.g., 0.01–0.05% Tween-20) and dynamic light scattering when feasible.

• Post-hit triage (general)

  • Re-purchase or re-isolate the same lot; then verify identity/purity by LC–MS and NMR.
  • Test concentration–response with at least 8–12 points; confirm activity in an orthogonal assay.
  • Evaluate chemical liabilities (e.g., redox cyclers, Michael acceptors, PAINS motifs) once structure is confirmed; use substructure filters as a screening aid, not as an absolute rule.

Buffer Applications

This product is not a buffering reagent, and no acid/base properties are supplied in the Product Data. Therefore, buffer formulation guidance is not typically applicable.

• Practical note
  • If Dunnianol must be used in buffered systems (e.g., for bioassays), select the buffer based on the biology, not on any buffering capacity of the compound. Prepare concentrated DMSO stocks, then dilute into standard assay buffers (e.g., PBS, HEPES, Tris) while keeping final organic solvent within assay-acceptable limits.
  • Confirm that the compound remains in solution and chemically stable in the chosen buffer over the assay timeframe.

Green Alternatives

With structure and processing unknown, greenness considerations focus on solvent choice and lifecycle of solutions.

• Preferable solvent options (general)

  • Use ethanol, isopropanol, or water–co-solvent systems where chemically compatible. Reserve DMSO/DMF for cases requiring stronger solvency.
  • For analytical sample prep, acetonitrile–water and ethanol–water gradients can replace chlorinated solvents.

• Comparison (general, non-item-specific)

  | Option | Pros | Trade-offs | |---|---|---| | Ethanol | Renewable, lower toxicity, good miscibility | Lower solvency for very nonpolar solids | | 2-Propanol | Greener than many aprotic dipolar solvents | Slower evaporation; protein effects in bioassays | | Acetonitrile | Clean LC–MS baseline, recyclable | Toxicity; petro-derived | | DMSO | Excellent solvency, assay standard | Persistence in waste streams; handle minimal volumes |

• Operational green tips

  • Prepare small stock volumes at the highest practical concentration to minimize solvent usage.
  • Use micro-scale filtration and low-dead-volume vials to reduce waste.
  • Consolidate compatible solvent waste and employ on-site solvent recycling when available.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is provided for this item. It is supplied strictly for research use only.

• Research/formulation context (general)

  • If used as a reference material in analytical method development (e.g., LC–MS quantitation), validate identity, purity, and stability, and establish suitable storage and handling procedures for standard solutions.
  • For pre-formulation style studies (in vitro only), assess intrinsic solubility, pH-solubility profile, and stability in biorelevant media only after confirming the structure and purity of the lot in hand.

• Compliance note

  • This product is not intended for human or veterinary use, diagnostic procedures, or as an active pharmaceutical ingredient.

Physical Properties

• Item-specific (from Product Data)

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Melting/Boiling Point: Not specified for this item; refer to CoA/Spec Sheet.
  • Density/Refractive Index: Not specified for this item; refer to CoA/Spec Sheet.
  • Solubility: Not specified for this item; refer to CoA/Spec Sheet.
  • LogP, pKa: Not specified for this item; refer to CoA/Spec Sheet.

• Literature/computed values

  • No literature values are provided here due to insufficient confirmed structure in the Product Data. Users may query the CAS (139726-29-7) or CID (15714605) in public databases to retrieve calculated properties once structure is confirmed.

• General chemistry guidance for initial handling (non-specification)

  • For small, neutral organic library members, initial dissolution screens typically use: DMSO (100%), DMF, ethanol, or acetonitrile. If aqueous work is required, prepare DMSO stocks (e.g., 10–50 mM) and dilute into assay buffers keeping final DMSO ≤0.5–1% v/v (assay-dependent).
  • If the compound contains ionizable functionality (unknown here), aqueous solubility may improve with pH adjustment: acidic analytes dissolve better in basic media; basic analytes in acidic media. Employ minimal pH excursions and confirm stability by LC–UV/MS.
  • Screen thermal stability with a short heat test (e.g., 50–60 °C for 1–2 h in the intended solvent) and assess for degradation by LC before long incubations.

Quality and Grades

• Item-specific (from Product Data)

  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

• How to interpret grade for small-molecule library members (general guidance)

  • Library compounds are commonly supplied at screening grade, which in many programs indicates high chemical purity by LC (often ≥90–95% by UV at multiple wavelengths) but may not include exhaustive control of trace inorganics, residual solvents, or polymorphic form.
  • When a higher standard is needed (e.g., for quantitative SAR or in vivo tool development), request or establish: multi-wavelength HPLC purity, 1H/13C NMR, HRMS, water content (KF), residual solvent profile (GC), and, if relevant, chiral purity.

• Stabilizers/additives

  • No stabilizers are disclosed in the Product Data. If instability is observed (e.g., oxidation, hydrolysis), consider inert-atmosphere storage, desiccants, amber vials, or pre-dosed antioxidant bases—only after confirming compatibility.

• Documentation to request/retain

  • CoA/Spec Sheet listing batch-specific purity, analytical methods, and any stabilizers.
  • SDS aligned to the lot in hand.
  • If used in regulated method development (analytical), consider requesting an impurity/degradation profile under the intended storage conditions.

Reaction and Applications

Item-specific reaction roles are not provided. Dunnianol is listed within a small-molecule/compound library category and is primarily positioned for discovery screening or reference research rather than as a synthetic reagent.

• Item-specific (from Product Data)

  • Manufacturer Applications: Not specified in the listing.

• Research applications (general guidance for library compounds)

  • Biochemical/biophysical screens: Use as a test article in enzyme or receptor assays (once solubility and stability are confirmed).
  • Cell-based phenotypic assays: Evaluate effects on signaling pathways or cell health; set vehicle controls matching final solvent composition.
  • Analytical reference: Potentially useful as a system-suitability or retention-time reference after identity confirmation.

• If used synthetically (only if structure is known)

  • Absent structural details, no specific reactivity guidance is possible. Should the structure be clarified, map functional groups to standard transformations (oxidation/reduction, coupling, protection/deprotection) and consult substrate-specific literature.

• Practical tips

  • Confirm integrity pre- and post-assay by LC–MS to exclude false positives stemming from degradation.
  • Record exact solvent percentages in assays; many biological readouts are sensitive to DMSO above ~1% v/v.

Reaction Conditions

Specific reaction conditions are not applicable without a defined structure or intended transformation.

• If used in discovery biology (more typical for library compounds)

  • Prepare concentrated DMSO stocks (e.g., 10–50 mM) and dilute into assay media with careful control of final solvent content.
  • Establish stability windows at assay temperature (e.g., 25–37 °C) and time (e.g., 1–24 h) by LC–MS.

• If chemical modification is intended (only once structure is known)

  • Choose solvent, base/acid, and temperature based on the mapped functional groups and literature precedents; run small-scale scouting reactions and monitor by TLC/LC–MS.
  • Typical organic conditions (purely general) range from 0–100 °C, under inert atmosphere for air/moisture-sensitive functionalities. Catalysts, stoichiometry, and times are substrate-specific and should be derived from the confirmed structure and related literature.

• Documentation

  • Record lot number, solution history (solvent, concentration, freeze–thaw count), and chromatographic purity before and after any experiment.

Safety and Handling

• Item-specific (from Product Data)

  • GHS Classification / Signal Word / Pictograms / H-Statements: Not specified for this item; refer to SDS.
  • Storage Conditions: Room temperature.

• General laboratory precautions (defers to SDS as authoritative)

  • Handle in a fume hood with standard PPE: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Avoid inhalation of dust/aerosols and skin contact.
  • Prevent cross-contamination by dedicating tools for weighing and by sealing the container promptly after use. For hygroscopic or air-sensitive materials (unknown here), minimize exposure to air and moisture.
  • Incompatibilities cannot be confirmed from the Product Data. As a conservative practice, segregate from strong oxidizers, strong acids/bases, and ignition sources until specific reactivity is known.

• First-aid overview (general)

  • Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention as needed.
  • Inhalation: Move to fresh air; obtain medical advice if symptoms persist.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.

• Spill and disposal (general)

  • Contain small spills with inert absorbent; collect in suitable waste. Dispose of all waste according to institutional and regulatory requirements.

• Notes

  • Always consult the item-specific SDS and CoA for the definitive hazard profile and handling instructions.

Solvent Selection

Because the structure and ionization behavior are not provided, select solvents using a tiered, assay-driven approach that is robust for diverse small molecules.

• Primary stock solvents (general best-practice)

  • DMSO (anhydrous): First choice for most screening compounds; broad solvency, miscible with water and many organics. Filter sterilize if needed for bioassays.
  • DMF: Similar solvency to DMSO; higher volatility than DMSO but more hygroscopic; verify assay compatibility.
  • Acetonitrile / Ethanol / Methanol: Useful for analytical sample prep and co-solvent systems; watch protein denaturation in biochemical assays.

• Aqueous work

  • Prepare concentrated stocks (e.g., 10–50 mM) in DMSO, then dilute into buffers. Maintain final DMSO ≤0.5–1% v/v unless your assay tolerates more. If precipitation occurs, increase dilution vigor, gently warm (≤37 °C), or add a small amount of co-solvent.

• Troubleshooting solubility

  • Vary solvent polarity and hydrogen-bonding parameters: try DMSO, DMF, acetone, MeCN, EtOH/IPA, and mixtures.
  • For ionizable compounds (unknown here), adjust buffer pH within biologically acceptable ranges (e.g., pH 6–8) to favor solubility; confirm stability by LC–MS.

• Small comparison (general)

  • DMSO vs MeCN: DMSO dissolves more chemotypes; MeCN offers better LC–MS volatility but poorer solvency for nonpolar solids.
  • EtOH vs MeOH: EtOH is less toxic and often adequate; MeOH may offer slightly higher solvency for polar solutes.

Storage and Reconstitution

• Item-specific (from Product Data)

  • Storage Conditions: Room temperature.
  • Shipped In: Not specified for this item; refer to CoA/Spec Sheet.

• General best practices (non-specification)

  • Keep the container tightly closed, protected from excessive humidity, heat, and light. If the compound is found to be light- or air-sensitive upon testing, store in amber, inert-atmosphere vials with desiccant.
  • For working solutions, prepare concentrated DMSO stocks (e.g., 10–50 mM) to minimize freeze–thaw cycles and aqueous exposure; aliquot into low-bind vials.
  • Store DMSO stocks at −20 °C or −80 °C (general practice) and avoid repeated freeze–thaw by using single-use aliquots. Record preparation date, solvent, and concentration on each vial.

• Reconstitution guidance (if supplied as a solid)

  • Start with DMSO. If insoluble, try DMF or add a co-solvent (EtOH/MeCN) before final dilution into buffer or media. Gentle warming (≤37 °C) and brief sonication can aid dissolution.

• Stability monitoring

  • Periodically verify solution integrity by LC–MS and visual inspection for precipitation or color change. Discard solutions showing degradation or contamination.

• Note

  • For exact stability limits, solution shelf-life, and any special handling (e.g., moisture sensitivity), consult the batch-specific CoA/Spec Sheet and SDS.

Structure and Identity

Brief overview: Dunnianol is offered as a research-only small-molecule library member. The supplier listing does not include a structural definition; therefore, identity details beyond registry numbers are limited in the product data.

• Item-specific (from Product Data)

  • Product Name: Dunnianol
  • SKU: D1025717
  • CAS: 139726-29-7
  • PubChem CID: 15714605
  • InChIKey: 280268 (as provided; truncated/atypical format)
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.

• Structural features

  • Not available in the Product Data. No 2D/3D depiction or functional-group annotation is supplied. If structural elucidation is required for method development, consult the CoA/Spec Sheet or confirm against authoritative databases using the CAS or PubChem CID.

• Practical identity notes (general guidance)

  • For library compounds with limited metadata, verify identity via orthogonal methods where feasible: HRMS with exact mass confirmation, 1H/13C NMR (solubility permitting), and, if a chromophore is suspected, UV–Vis profiling.
  • If using in screens, record the batch/lot number and retain a small reserve for analytical reconfirmation post-hit validation.

Synthetic Utility

Synthetic transformation guidance requires knowledge of functional groups and substitution patterns, which are not supplied for Dunnianol in the Product Data.

• Item-specific

  • No structural or reactivity information is available; no reagents/stabilizers are listed.

• General guidance (if structure becomes available)

  • Map the molecule to a reactivity sketch: electrophiles/nucleophiles, redox sites, heteroatoms, and potential protecting-group needs.
  • Consult named-reaction playbooks matched to the observed functional groups (e.g., Suzuki–Miyaura for aryl halides/boronates, amide couplings for carboxylic acids/amines, selective oxidations/reductions where applicable).
  • If chirality is present, define an enantioselective route or chiral resolution early and track ee/er at each step.

• Analytical support

  • Develop a stability-indicating LC method with orthogonal detection (UV + MS) before undertaking any transformations, to distinguish starting material from byproducts.

Given the lack of structural data, Dunnianol is best treated as a screening compound rather than a synthetic building block until further identity details are confirmed.

Target Specificity

Target information is not provided for this item.

• Item-specific (from Product Data)

  • No biological target, binding partner, enzyme class, or pathway annotation is supplied.

• Guidance

  • If screening uncovers activity, use orthogonal assays and counter-screens to rule out assay interference and to begin defining specificity. Apply chemoproteomics or thermal-shift profiling where feasible after structural confirmation.

• Note

  • Any claims of specificity should be supported by direct evidence (e.g., Kd/IC50 across target panels) generated by the user; none are included in the current product listing.